On the performance of the intermediate Hamiltonian Fock-space coupled-cluster method on linear triatomic molecules: The electronic spectra of NpO
, NpO
, and PuO
In this paper we explore the use of the novel relativistic intermediate Hamiltonian Fock-space coupled-cluster method in the calculation of the electronic spectrum for small actinyl ions (NpO2+" align...
In this paper we explore the use of the novel relativistic intermediate Hamiltonian Fock-space coupled-cluster method in the calculation of the electronic spectrum for small actinyl ions (NpO2+" align...
Structural and electronic properties of Sin, Si
, and PSin–1 clusters (2
n13): Theoretical investigation based on ab initio molecular orbital theory
The geometric and electronic structures of Sin, Sin-" align="middle"/>, and PSin–1 clusters (2n13) have been investigated using the ab initio molecular orbital theory formalism. The hybrid exchan...
n13): Theoretical investigation based on ab initio molecular orbital theoryThe geometric and electronic structures of Sin, Sin-" align="middle"/>, and PSin–1 clusters (2n13) have been investigated using the ab initio molecular orbital theory formalism. The hybrid exchan...
Low-energy electron scattering by deoxyribose and related molecules
J. Chem. Phys. 125, 074302 (2006); doi:10.1063/1.2263824
Published 17 August 2006
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We apply first-principles computational methods to study elastic scattering of low-energy electrons by 2-deoxyribose and 2-deoxyribose monophosphate, which are of interest as components of the DNA backbone, and to tetrahydrofuran (THF), which has been studied as a deoxyribose analog. To investigate the dependence of the scattering process on the molecular conformation, we examine Cs and C2 conformers of THF as well as the planar C2v geometry imposed in earlier calculations. There is little difference between the elastic cross sections determined at the nonplanar geometries, but there are noticeable differences between those results and the cross sections computed using the planar ring. By comparing results for tetrahydrofuran obtained with and without inclusion of polarization effects, we obtain energy shifts that are applied to the computed resonance positions for deoxyribose and deoxyribose monophosphate.
©2006 American Institute of Physics
| History: | Received 8 June 2006; accepted 10 July 2006; published 17 August 2006 |
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